Caffeine(58-08-2) MS
Molecular FormulaC8H10N4O2
Molecular Weight194.19
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
SmilesN1(C)C2=C(N(C)C(=O)N(C)C2=O)N=C1
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MassMS2006-03097WA caffeine C8H10N4O2 (Mass of molecular ion: 194)
Source Temperature: 250 °C Sample Temperature: 20 °C Direct, 70 eV
15.0 3.8 17.0 2.6 18.0 11.2 28.0 2.1 40.0 2.4 41.0 2.5 42.0 5.4 52.0 1.1 53.0 1.6 54.0 1.7 55.0 17.5 56.0 2.0 66.0 2.2 67.0 17.3 68.0 2.1 70.0 1.6 81.0 3.1 82.0 14.2 83.0 1.4 83.5 1.1 94.0 1.9 97.0 1.4 108.0 1.7 109.0 39.7 110.0 4.9 136.0 3.8 137.0 4.4 138.0 1.7 165.0 4.8 193.0 9.3 194.0 100.0 195.0 10.6 196.0 1.0
in CDCl3
90 MHz in CDCl3
90 MHz in D2O
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1H NMR 89.56 MHz C8 H10 N4 O2 0.046 g : 0.5 ml CDCl3 caffeine 
Assign. Shift(ppm)
A 7.527 B 3.999 C *1 3.574 D *1 3.395 J(A,B)=0.6HZ.
Hz ppm Int.674.38 7.530 116 673.81 7.524 113 358.50 4.003 550 357.88 3.996 536 320.19 3.576 1000 304.13 3.396 988
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1H NMR 89.56 MHz C8 H10 N4 O2 0.028 g : 0.5 ml D2O caffeine Assign. Shift(ppm)
A 7.884 B 3.877 C *1 3.376 D *1 3.208 J(A,B)=0.6HZ.
Hz ppm Int.706.38 7.888 202 705.75 7.881 188 347.50 3.881 695 302.44 3.377 1000 292.00 3.261 25 287.31 3.209 992
in CDCl3
KBr disc
nujol mull
